The drug development process is a major challenge in the pharmaceutical industry since it
takes a substantial amount of time and money to move through all the phases of developing …

Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

Computer-aided protein–ligand binding predictions are a valuable help in drug discovery.
Protein–ligand docking programs generally consist of two main components: a scoring …

AutoDock4 is a widely used program for docking small molecules to macromolecular targets.
It describes ligand–receptor interactions using a physics-inspired scoring function that has …

The molecular docking has been employed successfully to study the mechanism of
biodegradation in the environmental remediation in the past few years, although medical …

Accurate and rapid calculation of protein-small molecule interaction free energies is critical
for computational drug discovery. Because of the large chemical space spanned by drug …

Aptamers are single-stranded DNA or RNA oligonucleotides generated by SELEX that
exhibit binding affinity and specificity against a wide variety of target molecules. Compared …

Ebola and Dengue are the critical diseases caused by RNA viruses, especially in the
tropical parts of the globe, including Asia and Africa, and no prominent therapeutic options …

In recent years, investigations on molecular interaction mechanisms between food proteins
and ligands have attracted much interest. The interaction mechanisms can supply much …

The separation of racemic drugs remains significance and challenge for pharmaceutical
production. Recently, chiral drugs permeation separation based on membrane is a …